1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione

C28H29FN6O4 — CID 507947

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507947) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione
• PubChem CID: 507947
• Molecular Formula: C28H29FN6O4
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.22
• IUPAC Name: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione
• SMILES: CCC(C)Nc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)no1
• InChI: InChI=1S/C28H29FN6O4/c1-4-16(2)31-28-32-25(33-39-28)19-10-11-21(29)22-20(14-30-23(19)22)24(36)27(38)35-13-12-34(15-17(35)3)26(37)18-8-6-5-7-9-18/h5-11,14,16-17,30H,4,12-13,15H2,1-3H3,(H,31,32,33)/t16?,17-/m1/s1
• InChIKey: XPFPNXPDSYWYBN-ZYMOGRSISA-N
• XLogP: 4.12
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione (CID 507947) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione is CCC(C)Nc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)no1.

What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?

The InChIKey is XPFPNXPDSYWYBN-ZYMOGRSISA-N. The full InChI is InChI=1S/C28H29FN6O4/c1-4-16(2)31-28-32-25(33-39-28)19-10-11-21(29)22-20(14-30-23(19)22)24(36)27(38)35-13-12-34(15-17(35)3)26(37)18-8-6-5-7-9-18/h5-11,14,16-17,30H,4,12-13,15H2,1-3H3,(H,31,32,33)/t16?,17-/m1/s1.

What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 532.58 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).